Release 2017¶

In comparison to ADF 2016, the ADF 2017 release offers the following new functionality:

• Basis sets
  • 1s frozen core basis sets added for the elements: Al, Si, P, S, Cl, and Ar
  • TZ2P-J and QZ4P-J basis sets for ESR hyperfine and NMR spin-spin couplings
• Model Hamiltonians
  • X2C and RA-X2C relativistic methods
  • ZORA MAPA instead of ZORA SAPA
  • FDE icw (localized) COSMO
  • simplified DRF calculations
• Spectroscopy
  • Ligand Field DFT (LFDFT)
  • direct electron spin-spin term in ZFS (zero field splitting)
  • rotational g-tensor
  • magnetic properties with time-dependent current DFT
  • damped (complex) first hyperpolarizabilities
  • damped (complex) second hyperpolarizabilities
  • CV(n)-DFT: constricted variational DFT for singlet-triplet excitations
  • POLTDDFT: fast scheme for damped complex polarizabilities
• Transport properties
  • ADF-GUI support for GREEN: NEGF
• Analysis
  • VCDtools: analysis of vibrational circular dichroism spectra
  • perturbed localized molecular orbitals
  • local and atomic QTAIM descriptors (including condensed CDFT reactivity descriptors)
• Accuracy and performance
  • Spin-orbit coupling matrix calculated on AO basis
• Default settings changed
  • element 113 is named Nihonium (Nh) instead of Ununtrium (Uut),
  • element 115 is named Moscovium (Mc) instead of Ununpentium (Uup),
  • element 117 is named Tennessine (Ts) instead of Ununseptium (Uus), and
  • element 118 is named Oganesson (Og) instead of Ununoctium (Uuo), following IUPAC

Apart from this new functionality and performance improvements, certain bugs have been fixed.